# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:31:42 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-[(methylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4MB  4MB  '4-[(methylsulfonyl)amino]benzoic acid'  ligand  22  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4MB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 4MB  C3    C  CR16   0  -0.246   0.2369   1.1141  -0.5060
 4MB  C5    C  CR6    0  -0.096   2.3510  -0.0020  -0.1110
 4MB  N1    N  NC1    0  -0.816  -1.7634  -0.1709  -1.0332
 4MB  C2    C  CR6    0   0.259  -0.3833  -0.1150  -0.7043
 4MB  C4    C  CR16   0  -0.292   1.5889   1.1598  -0.2044
 4MB  C6    C  C      0   0.399   3.8384   0.0614   0.2138
 4MB  C9    C  CR16   0  -0.289   1.7189  -1.2230  -0.3286
 4MB  C12   C  CH3    0  -0.794  -2.7087  -1.1302   1.3691
 4MB  C10   C  CR16   0  -0.273   0.3639  -1.2852  -0.6141
 4MB  O7    O  O      0  -0.592   4.4358  -1.0284   0.2978
 4MB  O8    O  OC    -1  -0.592   4.3268   1.1970   0.3674
 4MB  S11   S  S      0   1.316  -2.9029   0.1389   0.1401
 4MB  O14   O  OS     0  -0.666  -4.1899  -0.0311  -0.5131
 4MB  O13   O  OS     0  -0.655  -2.5693   1.4143   0.7502
 4MB  H3    H  HCR6   0   0.260  -0.3305   2.0290  -0.6057
 4MB  HN1   H  HNC1   0   0.419  -2.0264  -0.9782  -1.5897
 4MB  H4    H  HCR6   0   0.248   2.0650   2.1188  -0.0506
 4MB  H9    H  HCR6   0   0.249   2.2919  -2.1385  -0.2661
 4MB  H121  H  HCH3   0   0.296  -2.9027  -2.1001   0.9173
 4MB  H122  H  HCH3   0   0.292  -1.6989  -1.0942   1.7723
 4MB  H123  H  HCH3   0   0.309  -3.4286  -0.9371   2.1628
 4MB  H10   H  HCR6   0   0.263  -0.1147  -2.2444  -0.7725

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 4MB  C3   C2    aromatic  1.391  0.020  1.391
 4MB  C3   C4    aromatic  1.386  0.020  1.386
 4MB  C3   H3    single    0.930  0.020  1.080
 4MB  C5   C4    aromatic  1.393  0.020  1.393
 4MB  C5   C6    single    1.524  0.020  1.524
 4MB  C5   C9    aromatic  1.392  0.020  1.392
 4MB  N1   C2    single    1.420  0.020  1.420
 4MB  N1   S11   single    1.665  0.020  1.665
 4MB  N1   HN1   single    0.890  0.020  1.040
 4MB  C2   C10   aromatic  1.391  0.020  1.391
 4MB  C4   H4    single    0.930  0.020  1.080
 4MB  C6   O7    deloc     1.246  0.020  1.246
 4MB  C6   O8    deloc     1.246  0.020  1.246
 4MB  C9   C10   aromatic  1.386  0.020  1.386
 4MB  C9   H9    single    0.930  0.020  1.080
 4MB  C12  S11   single    1.777  0.020  1.777
 4MB  C12  H121  single    0.970  0.020  1.090
 4MB  C12  H122  single    0.970  0.020  1.090
 4MB  C12  H123  single    0.970  0.020  1.090
 4MB  C10  H10   single    0.930  0.020  1.080
 4MB  S11  O14   double    1.453  0.020  1.453
 4MB  S11  O13   double    1.453  0.020  1.453

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 4MB  H3    C3   C4    120.27  3.000
 4MB  H3    C3   C2    120.04  3.000
 4MB  C4    C3   C2    119.68  3.000
 4MB  C9    C5   C6    120.86  3.000
 4MB  C9    C5   C4    118.22  3.000
 4MB  C6    C5   C4    120.92  3.000
 4MB  HN1   N1   S11   110.92  3.000
 4MB  HN1   N1   C2    114.21  3.000
 4MB  S11   N1   C2    119.66  3.000
 4MB  C10   C2   N1    120.26  3.000
 4MB  C10   C2   C3    119.64  3.000
 4MB  N1    C2   C3    120.08  3.000
 4MB  H4    C4   C5    119.29  3.000
 4MB  H4    C4   C3    119.31  3.000
 4MB  C5    C4   C3    121.39  3.000
 4MB  O8    C6   O7    126.97  3.000
 4MB  O8    C6   C5    116.54  3.000
 4MB  O7    C6   C5    116.49  3.000
 4MB  H9    C9   C10   119.45  3.000
 4MB  H9    C9   C5    119.52  3.000
 4MB  C10   C9   C5    121.02  3.000
 4MB  H123  C12  H122  109.74  3.000
 4MB  H123  C12  H121  110.07  3.000
 4MB  H122  C12  H121  110.43  3.000
 4MB  H123  C12  S11   107.77  3.000
 4MB  H122  C12  S11   109.51  3.000
 4MB  H121  C12  S11   109.27  3.000
 4MB  H10   C10  C9    120.11  3.000
 4MB  H10   C10  C2    119.85  3.000
 4MB  C9    C10  C2    120.04  3.000
 4MB  O13   S11  O14   119.66  3.000
 4MB  O13   S11  C12   108.14  3.000
 4MB  O14   S11  C12   108.91  3.000
 4MB  O13   S11  N1    107.59  3.000
 4MB  O14   S11  N1    105.53  3.000
 4MB  C12   S11  N1    106.24  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 4MB  CONST_01  C9    C10  C2   C3    0.00   0.0  0
 4MB  CONST_02  C9    C5   C4   C3    0.00   0.0  0
 4MB  CONST_03  C2    C3   C4   C5    0.00   0.0  0
 4MB  CONST_04  C2    C10  C9   C5    0.00   0.0  0
 4MB  CONST_05  C10   C2   C3   C4    0.00   0.0  0
 4MB  CONST_06  C10   C9   C5   C4    0.00   0.0  0
 4MB  CONST_07  C6    C5   C4   C3  180.00   0.0  0
 4MB  CONST_08  C4    C3   C2   N1  180.00   0.0  0
 4MB  CONST_09  C9    C10  C2   N1  180.00   0.0  0
 4MB  CONST_10  C10   C9   C5   C6  180.00   0.0  0
 4MB  CONST_11  H10   C10  C2   C3  180.00   0.0  0
 4MB  CONST_12  H3    C3   C4   C5  180.00   0.0  0
 4MB  CONST_13  H4    C4   C3   C2  180.00   0.0  0
 4MB  CONST_14  H9    C9   C10  C2  180.00   0.0  0
 4MB  Var_01    O7    C6   C5   C4  178.91  30.0  2
 4MB  Var_02    C12   S11  N1   C2  -63.17  30.0  3
 4MB  Var_03    H121  C12  S11  N1  -61.74  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4MB  plan-1  C3   0.020
 4MB  plan-1  C5   0.020
 4MB  plan-1  N1   0.020
 4MB  plan-1  C2   0.020
 4MB  plan-1  C4   0.020
 4MB  plan-1  C6   0.020
 4MB  plan-1  C9   0.020
 4MB  plan-1  C10  0.020
 4MB  plan-1  H3   0.020
 4MB  plan-1  H4   0.020
 4MB  plan-1  H9   0.020
 4MB  plan-1  H10  0.020
 4MB  plan-2  N1   0.020
 4MB  plan-2  C2   0.020
 4MB  plan-2  S11  0.020
 4MB  plan-2  HN1  0.020
 4MB  plan-3  C5   0.020
 4MB  plan-3  C6   0.020
 4MB  plan-3  O7   0.020
 4MB  plan-3  O8   0.020

